Task 38614621

Name p38_2_A02_A06_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7864_0
Workunit 31566982
Created 17 Apr 2026, 13:41:42 UTC
Sent 17 Apr 2026, 13:42:30 UTC
Report deadline 22 Apr 2026, 13:42:30 UTC
Received 17 Apr 2026, 21:45:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631208
Run time 8 hours 2 min 16 sec
CPU time 3 hours 10 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,470.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 572.82 MB
Peak swap size 8.24 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:44:39 (34008): wrapper (7.9.26016): starting
16:44:39 (34008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A06_0.pdb
QB_A02_A06_0.xml
QB_A02_A06.inpcrd
QB_A02_A06_input.yaml
QB_A02_A06.pdb
QB_A02_A06.prmtop
QB_A02_A06_sys.xml
run.bat
run.sh
16:44:40 (34008): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:44:40 (34008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'K:\BOINC-Data\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'K:\BOINC-Data\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:45:45 (34008): C:/Windows/system32/cmd.exe exited; CPU time 11425.609375
00:45:45 (34008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 651600227 bytes.
Dumping objects ->
{3835298} normal block at 0x00000201E2B01020, 48 bytes long.
 Data: <PATH=K:\BOINC-Da> 50 41 54 48 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 
{3835287} normal block at 0x00000201E2C45470, 32 bytes long.
 Data: <HOME=K:\BOINC-Da> 48 4F 4D 45 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 
{3835276} normal block at 0x00000201E2C45290, 32 bytes long.
 Data: <TMP=K:\BOINC-Dat> 54 4D 50 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 74 
{3835265} normal block at 0x00000201E2C44C30, 32 bytes long.
 Data: <TEMP=K:\BOINC-Da> 54 45 4D 50 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 
{3835254} normal block at 0x00000201E2C453B0, 32 bytes long.
 Data: <TMPDIR=K:\BOINC-> 54 4D 50 44 49 52 3D 4B 3A 5C 42 4F 49 4E 43 2D 
{3835223} normal block at 0x00000201E2B00DF0, 48 bytes long.
 Data: <PATH=K:\BOINC-Da> 50 41 54 48 3D 4B 3A 5C 42 4F 49 4E 43 2D 44 61 
{3835212} normal block at 0x00000201E2C0F900, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835209} normal block at 0x00000201E0E79390, 8 bytes long.
 Data: <   &#226;    > 00 00 90 E2 01 02 00 00 
{3834591} normal block at 0x00000201E2C0FA60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833987} normal block at 0x00000201E0E78EE0, 8 bytes long.
 Data: < &#209;&#230;&#224;    > 10 D1 E6 E0 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x00000201E0E70B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x00000201E0E6EBB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x00000201E0E852D0, 16 bytes long.
 Data: < ]&#232;&#224;            > 88 5D E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000201E0E84A10, 16 bytes long.
 Data: <`]&#232;&#224;            > 60 5D E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000201E0E7F0A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x00000201E0E848D0, 16 bytes long.
 Data: <8]&#232;&#224;            > 38 5D E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000201E0E84BA0, 16 bytes long.
 Data: < ]&#232;&#224;            > 10 5D E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000201E0E849C0, 16 bytes long.
 Data: <&#232;\&#232;&#224;            > E8 5C E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000201E0E85230, 16 bytes long.
 Data: <&#192;\&#232;&#224;            > C0 5C E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000201E0E7FA00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x00000201E0E84830, 16 bytes long.
 Data: <&#232;&#252;&#230;&#224;            > E8 FC E6 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000201E0E7F1C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x00000201E0E84970, 16 bytes long.
 Data: <&#192;&#252;&#230;&#224;            > C0 FC E6 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000201E0E85410, 16 bytes long.
 Data: < &#252;&#230;&#224;            > 98 FC E6 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000201E0E847E0, 16 bytes long.
 Data: <p&#252;&#230;&#224;            > 70 FC E6 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000201E0E85500, 16 bytes long.
 Data: <H&#252;&#230;&#224;            > 48 FC E6 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000201E0E851E0, 16 bytes long.
 Data: < &#252;&#230;&#224;            > 20 FC E6 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000201E0E85320, 16 bytes long.
 Data: <&#248;&#251;&#230;&#224;            > F8 FB E6 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000201E0E7E920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x00000201E0E84920, 16 bytes long.
 Data: <&#208;&#251;&#230;&#224;            > D0 FB E6 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000201E0E6FBD0, 320 bytes long.
 Data: < I&#232;&#224;     &#233;&#231;&#224;    > 20 49 E8 E0 01 02 00 00 20 E9 E7 E0 01 02 00 00 
{289} normal block at 0x00000201E0E850A0, 16 bytes long.
 Data: <&#160;\&#232;&#224;            > A0 5C E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000201E0E85050, 16 bytes long.
 Data: <x\&#232;&#224;            > 78 5C E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000201E0E7F2E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x00000201E0E84CE0, 16 bytes long.
 Data: <P\&#232;&#224;            > 50 5C E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000201E0E7EFE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x00000201E0E85140, 16 bytes long.
 Data: < [&#232;&#224;            > 98 5B E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000201E0E850F0, 16 bytes long.
 Data: <p[&#232;&#224;            > 70 5B E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000201E0E84A60, 16 bytes long.
 Data: <H[&#232;&#224;            > 48 5B E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000201E0E846F0, 16 bytes long.
 Data: < [&#232;&#224;            > 20 5B E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000201E0E85000, 16 bytes long.
 Data: <&#248;Z&#232;&#224;            > F8 5A E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000201E0E84FB0, 16 bytes long.
 Data: <&#208;Z&#232;&#224;            > D0 5A E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000201E0E85280, 16 bytes long.
 Data: <&#208;&#247;&#231;&#224;            > D0 F7 E7 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000201E0E7F7D0, 40 bytes long.
 Data: < R&#232;&#224;    &#240; &#176;&#226;    > 80 52 E8 E0 01 02 00 00 F0 0D B0 E2 01 02 00 00 
{275} normal block at 0x00000201E0E84790, 16 bytes long.
 Data: <&#176;Z&#232;&#224;            > B0 5A E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000201E0E84F10, 16 bytes long.
 Data: < Z&#232;&#224;            > 88 5A E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000201E0E7F040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x00000201E0E84E20, 16 bytes long.
 Data: <`Z&#232;&#224;            > 60 5A E8 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000201E0E85A60, 992 bytes long.
 Data: < N&#232;&#224;    @&#240;&#231;&#224;    > 20 4E E8 E0 01 02 00 00 40 F0 E7 E0 01 02 00 00 
{107} normal block at 0x00000201E0E7F100, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x00000201E0E78DF0, 16 bytes long.
 Data: < &#249;&#231;&#224;            > 90 F9 E7 E0 01 02 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x00000201E0E7F990, 40 bytes long.
 Data: <&#240; &#231;&#224;     &#241;&#231;&#224;    > F0 8D E7 E0 01 02 00 00 00 F1 E7 E0 01 02 00 00 
{84} normal block at 0x00000201E0E79200, 16 bytes long.
 Data: < &#234;&#211;&#253;&#247;           > 80 EA D3 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000201E0E78D00, 16 bytes long.
 Data: <@&#233;&#211;&#253;&#247;           > 40 E9 D3 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000201E0E78FD0, 16 bytes long.
 Data: <&#248;W&#208;&#253;&#247;           > F8 57 D0 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000201E0E791B0, 16 bytes long.
 Data: <&#216;W&#208;&#253;&#247;           > D8 57 D0 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000201E0E78C10, 16 bytes long.
 Data: <P &#208;&#253;&#247;           > 50 04 D0 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000201E0E790C0, 16 bytes long.
 Data: <0 &#208;&#253;&#247;           > 30 04 D0 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000201E0E79A70, 16 bytes long.
 Data: <&#224; &#208;&#253;&#247;           > E0 02 D0 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000201E0E79160, 16 bytes long.
 Data: <  &#208;&#253;&#247;           > 10 04 D0 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000201E0E794D0, 16 bytes long.
 Data: <p &#208;&#253;&#247;           > 70 04 D0 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000201E0E78B70, 16 bytes long.
 Data: < &#192;&#206;&#253;&#247;           > 18 C0 CE FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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